Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	165746
Common Name:	18-beta-Glycyrrhetinic acid
Systematic Name:	3beta-Hydroxy-11-oxoolean-12-en-30-oic acid
RefMet Name:	Glycyrrhetinic acid
Synonyms:	Glycyrrhetinic acid [PubChem Synonyms]
Exact Mass:	470.3396 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C30H46O4
InChIKey:	MPDGHEJMBKOTSU-YKLVYJNSSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids [C0000259]
ClassyFire subclass:	Triterpenoids [C0001553]
ClassyFire direct parent:	Triterpenoids
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)[C@@]2(C)CC[C@@H]1O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10114
HMDB ID:	HMDB0011628
NP-MRD ID(NMR):	NP0001174
Plant Metabolite Hub(Pmhub):	MS000009290

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y